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	hartrees
Energy at 0K	-271.554091
Energy at 298.15K	-271.562123
Nuclear repulsion energy	270.077894

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3075	13.33
2	A'	3177	3055	6.25
3	A'	3162	3041	8.18
4	A'	3092	2973	15.97
5	A'	3032	2915	25.51
6	A'	1661	1597	8.25
7	A'	1534	1475	15.80
8	A'	1482	1425	6.28
9	A'	1405	1351	1.41
10	A'	1238	1190	0.90
11	A'	1202	1156	0.40
12	A'	1059	1018	9.73
13	A'	1057	1016	1.74
14	A'	1021	982	0.07
15	A'	1007	969	0.05
16	A'	917	881	0.49
17	A'	803	773	0.84
18	A'	747	718	42.11
19	A'	717	690	27.72
20	A'	527	507	0.58
21	A'	476	457	8.79
22	A'	209	201	2.15
23	A"	3185	3063	33.21
24	A"	3164	3042	5.26
25	A"	3119	2999	13.88
26	A"	1639	1576	0.36
27	A"	1501	1443	13.56
28	A"	1467	1411	0.50
29	A"	1359	1307	0.01
30	A"	1344	1292	0.04
31	A"	1178	1133	0.04
32	A"	1113	1070	5.97
33	A"	997	959	0.03
34	A"	987	949	0.00
35	A"	859	826	0.02
36	A"	633	609	0.09
37	A"	414	398	0.00
38	A"	340	326	0.34
39	A"	28	27	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.910	0.000
C2	0.007	0.194	1.196
C3	0.007	-1.194	1.198
C4	0.006	-1.895	0.000
C5	0.007	-1.194	-1.198
C6	0.007	0.194	-1.196
C7	-0.027	2.412	0.000
H8	0.012	0.732	2.137
H9	0.012	-1.730	2.140
H10	0.009	-2.978	0.000
H11	0.012	-1.730	-2.140
H12	0.012	0.732	-2.137
H13	-1.057	2.781	0.000
H14	0.465	2.821	0.883
H15	0.465	2.821	-0.883

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3936	2.4214	2.8044	2.4214	1.3936	1.5021	2.1448	3.3985	3.8875	3.3985	2.1448	2.1513	2.1550	2.1550
C2	1.3936		1.3879	2.4062	2.7672	2.3910	2.5199	1.0847	2.1432	3.3892	3.8507	3.3760	3.0426	2.6849	3.3813
C3	2.4214	1.3879		1.3881	2.3969	2.7672	3.7999	2.1425	1.0836	2.1487	3.3814	3.8518	4.2864	4.0532	4.5457
C4	2.8044	2.4062	1.3881		1.3881	2.4062	4.3062	3.3860	2.1466	1.0831	2.1466	3.3860	4.7951	4.8192	4.8192
C5	2.4214	2.7672	2.3969	1.3881		1.3879	3.7999	3.8518	3.3814	2.1487	1.0836	2.1425	4.2864	4.5457	4.0532
C6	1.3936	2.3910	2.7672	2.4062	1.3879		2.5199	3.3760	3.8507	3.3892	2.1432	1.0847	3.0426	3.3813	2.6849
C7	1.5021	2.5199	3.7999	4.3062	3.7999	2.5199		2.7189	4.6621	5.3894	4.6621	2.7189	1.0939	1.0908	1.0908
H8	2.1448	1.0847	2.1425	3.3860	3.8518	3.3760	2.7189		2.4616	4.2810	4.9354	4.2747	3.1484	2.4783	3.7006
H9	3.3985	2.1432	1.0836	2.1466	3.3814	3.8507	4.6621	2.4616		2.4774	4.2805	4.9354	5.1063	4.7429	5.4825
H10	3.8875	3.3892	2.1487	1.0831	2.1487	3.3892	5.3894	4.2810	2.4774		2.4774	4.2810	5.8567	5.8830	5.8830
H11	3.3985	3.8507	3.3814	2.1466	1.0836	2.1432	4.6621	4.9354	4.2805	2.4774		2.4616	5.1063	5.4825	4.7429
H12	2.1448	3.3760	3.8518	3.3860	2.1425	1.0847	2.7189	4.2747	4.9354	4.2810	2.4616		3.1484	3.7006	2.4783
H13	2.1513	3.0426	4.2864	4.7951	4.2864	3.0426	1.0939	3.1484	5.1063	5.8567	5.1063	3.1484		1.7599	1.7599
H14	2.1550	2.6849	4.0532	4.8192	4.5457	3.3813	1.0908	2.4783	4.7429	5.8830	5.4825	3.7006	1.7599		1.7668
H15	2.1550	3.3813	4.5457	4.8192	4.0532	2.6849	1.0908	3.7006	5.4825	5.8830	4.7429	2.4783	1.7599	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.046	C1	C2	H8	119.344
C1	C6	C5	121.046	C1	C6	H12	119.344
C1	C7	H13	110.955	C1	C7	H14	111.442
C1	C7	H15	111.442	C2	C1	C6	118.149
C2	C1	C7	120.920	C2	C3	C4	120.179
C2	C3	H9	119.757	C3	C2	H8	119.610
C3	C4	C5	119.400	C3	C4	H10	120.300
C4	C3	H9	120.064	C4	C5	C6	120.179
C4	C5	H11	120.064	C5	C4	H10	120.300
C5	C6	H12	119.610	C6	C1	C7	120.920
C6	C5	H11	119.757	H13	C7	H14	107.322
H13	C7	H15	107.322	H14	C7	H15	108.160

All results from a given calculation for C₆H₅CH₃ (toluene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.077
2	C	-0.131
3	C	-0.107
4	C	-0.120
5	C	-0.107
6	C	-0.131
7	C	-0.272
8	H	0.096
9	H	0.104
10	H	0.107
11	H	0.104
12	H	0.096
13	H	0.102
14	H	0.091
15	H	0.091

	x	y	z	Total
	-0.040	0.388	0.000	0.390
CHELPG
AIM
ESP

	x	y	z
x	6.505	-0.084	0.000
y	-0.084	14.721	0.000
z	0.000	0.000	12.654

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5CH3 (toluene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅CH₃ (toluene)